1-[3-(3-fluorophenyl)phenyl]-3-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea

• ChemBase ID: 579396
• Molecular Formular: C22H28FN3O2
• Molecular Mass: 385.4750232
• Monoisotopic Mass: 385.21655537
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNC(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C22H28FN3O2/c23-20-8-1-6-18(13-20)19-7-2-9-21(14-19)25-22(28)24-10-4-12-26-11-3-5-17(15-26)16-27/h1-2,6-9,13-14,17,27H,3-5,10-12,15-16H2,(H2,24,25,28)
• InChIKey: RAAYLRNJSFNJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluorophenyl)phenyl]-3-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea
• IUPAC Traditional name: 1-[3-(3-fluorophenyl)phenyl]-3-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea
• Synonyms: N-(3'-fluorobiphenyl-3-yl)-N'-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.434047
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.426112
• LogD (pH = 7.4): 1.1527992
• Log P: 2.7898355
• Molar Refractivity: 111.175 cm^3
• Polarizability: 43.08561 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.31
• LOG S: -4.84
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 7